[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

C38H50O10Si — CID 67041498

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 67041498) has the molecular formula C38H50O10Si and a molecular weight of 694.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 67041498
• Molecular Formula: C38H50O10Si
• Molecular Weight: 694.89 g/mol
• Exact Mass: 694.32
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@](O)(c2cccc(Cc3ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C38H50O10Si/c1-23(2)49(24(3)4,25(5)6)19-18-30-14-16-31(17-15-30)20-32-12-11-13-33(21-32)38(43)37(47-29(10)42)36(46-28(9)41)35(45-27(8)40)34(48-38)22-44-26(7)39/h11-17,21,23-25,34-37,43H,20,22H2,1-10H3/t34-,35-,36+,37-,38+/m1/s1
• InChIKey: LTZLPECWVFTJNI-HRTJLHCRSA-N
• XLogP: 5.75
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.89
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 67041498) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@](O)(c2cccc(Cc3ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is LTZLPECWVFTJNI-HRTJLHCRSA-N. The full InChI is InChI=1S/C38H50O10Si/c1-23(2)49(24(3)4,25(5)6)19-18-30-14-16-31(17-15-30)20-32-12-11-13-33(21-32)38(43)37(47-29(10)42)36(46-28(9)41)35(45-27(8)40)34(48-38)22-44-26(7)39/h11-17,21,23-25,34-37,43H,20,22H2,1-10H3/t34-,35-,36+,37-,38+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 694.89 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67041498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).